1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea

C21H20N2O4S — CID 156824686

IUPAC1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H20N2O4S/c1-27-18-11-7-16(8-12-18)15-22-21(24)23-17-9-13-20(14-10-17)28(25,26)19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H2,22,23,24)
InChIKeyLHNSNXBFRYGEGB-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.85
Rot. Bonds6

About 1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea

1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 156824686) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
PubChem CID156824686
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H20N2O4S/c1-27-18-11-7-16(8-12-18)15-22-21(24)23-17-9-13-20(14-10-17)28(25,26)19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H2,22,23,24)
InChIKeyLHNSNXBFRYGEGB-UHFFFAOYSA-N
XLogP3.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 27870188
3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid
CID 108868131
1-benzyl-3-[4-(4-propan-2-ylphenyl)sulfonylphenyl]urea
CID 155612864
1-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611293
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
CID 1243878
1-(4-formylphenyl)-3-[(4-methoxyphenyl)methyl]urea
CID 156825217
1-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 23795256
1-[4-(benzenesulfonyl)phenyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea
CID 66614451
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea
CID 6469547
1-[4-(diethylaminomethyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 166706407

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea (CID 156824686) is 1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is LHNSNXBFRYGEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-27-18-11-7-16(8-12-18)15-22-21(24)23-17-9-13-20(14-10-17)28(25,26)19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H2,22,23,24).
What are the key properties of 1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea?
1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 396.47 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 156824686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).